8Z8O

norbelladine 4'-O-methyltransferase Y186F complexed with Mg and SAH

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PHOTON FACTORY BEAMLINE BL-1A
Synchrotron site	Photon Factory
Beamline	BL-1A
Temperature [K]	100
Detector technology	PIXEL
Collection date	2023-03-04
Detector	DECTRIS EIGER X 4M
Wavelength(s)	1.03500
Spacegroup name	P 1 21 1
Unit cell lengths	64.416, 79.806, 91.621
Unit cell angles	90.00, 93.95, 90.00

Refinement procedure

Resolution	45.700 - 1.710
R-factor	0.1574
Rwork	0.157
R-free	0.18630
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.006
RMSD bond angle	0.889
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.17.1_3660)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	45.700	1.740
High resolution limit [Å]	1.710	1.710
Rmerge	0.074	0.523
Number of reflections	99875	4980
<I/σ(I)>	11.6	2.2
Completeness [%]	99.9	100
Redundancy	4.3	4.4
CC(1/2)	0.998	0.769

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7	293	20% (w/v) PEG 8000, 0.2M MgCl2, 0.1M Tris-HCl (pH 7.0)